Compile Data Set for Download or QSAR

Found 145 hits Enz. Inhib. hit(s) with all data for entry = 50007980   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514642 (CHEMBL4593663) Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc2[nH]cc(C3=CCN(CC3)C(=O)C=C)c12 |t:31| Show InChI InChI=1S/C31H28FN5O2/c1-3-27(38)37-12-10-21(11-13-37)25-16-33-30-28(25)29(34-17-35-30)24-14-23(32)15-26(18(24)2)36-31(39)22-8-6-20(7-9-22)19-4-5-19/h3,6-10,14-17,19H,1,4-5,11-13H2,2H3,(H,36,39)(H,33,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259415 (US10457647, Example 14 | US11180460, Example 14 | ...) Show SMILES CCN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C28H29F2N5O3/c1-4-24(36)35(5-2)10-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)3)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h4,8-9,12-15,17H,1,5-7,10-11H2,2-3H3,(H,34,37)(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259407 (US10457647, Example 6 | US11180460, Example 6 | US...) Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259423 (US10457647, Example 22 | US11180460, Example 22 | ...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C |r| Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514634 (CHEMBL4450082) Show SMILES CN(CC\C=C\c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C29H30FN5O2/c1-4-26(36)35(3)14-6-5-7-23-27(32-17-33-28(23)31)24-15-22(30)16-25(18(24)2)34-29(37)21-12-10-20(11-13-21)19-8-9-19/h4-5,7,10-13,15-17,19H,1,6,8-9,14H2,2-3H3,(H,34,37)(H2,31,32,33)/b7-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259409 (US10457647, Example 8 | US11180460, Example 8 | US...) Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C#C Show InChI InChI=1S/C27H25F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h1,7-8,11-14,16H,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514645 (CHEMBL4546324) Show SMILES CN(C\C=C\c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C28H27F2N5O2/c1-4-25(36)35(3)11-5-6-21-26(32-15-33-27(21)31)22-13-19(29)14-24(16(22)2)34-28(37)20-10-9-18(12-23(20)30)17-7-8-17/h4-6,9-10,12-15,17H,1,7-8,11H2,2-3H3,(H,34,37)(H2,31,32,33)/b6-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514637 (CHEMBL4463185) Show SMILES Cc1c(NC(=O)c2ccc(c(F)c2F)C(C)(C)O)cc(F)cc1-c1ncnc(N)c1OC1CN(C1)C(=O)C=C Show InChI InChI=1S/C27H26F3N5O4/c1-5-20(36)35-10-15(11-35)39-24-23(32-12-33-25(24)31)17-8-14(28)9-19(13(17)2)34-26(37)16-6-7-18(27(3,4)38)22(30)21(16)29/h5-9,12,15,38H,1,10-11H2,2-4H3,(H,34,37)(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259407 (US10457647, Example 6 | US11180460, Example 6 | US...) Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259434 (US10457647, Example 33 | US11180460, Example 33 | ...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCN1C(=O)C=C |r| Show InChI InChI=1S/C28H27F2N5O3/c1-3-24(36)35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259422 (US10457647, Example 21 | US11180460, Example 21 | ...) Show SMILES CN(CCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C28H29F2N5O3/c1-4-24(36)35(3)10-5-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)2)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h4,8-9,12-15,17H,1,5-7,10-11H2,2-3H3,(H,34,37)(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514644 (CHEMBL4463650) Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc(N)c1OC1CN(C1)C(=O)C=C Show InChI InChI=1S/C27H26FN5O3/c1-3-23(34)33-12-20(13-33)36-25-24(30-14-31-26(25)29)21-10-19(28)11-22(15(21)2)32-27(35)18-8-6-17(7-9-18)16-4-5-16/h3,6-11,14,16,20H,1,4-5,12-13H2,2H3,(H,32,35)(H2,29,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259406 (US10457647, Example 5 | US11180460, Example 5 | US...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC1CCN(CC1)C(=O)C=C Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-8-20(9-11-36)39-27-26(33-15-34-28(27)32)22-13-19(30)14-24(16(22)2)35-29(38)21-7-6-18(12-23(21)31)17-4-5-17/h3,6-7,12-15,17,20H,1,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514635 (CHEMBL4559123) Show SMILES CN(C\C=C\c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C28H28FN5O2/c1-4-25(35)34(3)13-5-6-22-26(31-16-32-27(22)30)23-14-21(29)15-24(17(23)2)33-28(36)20-11-9-19(10-12-20)18-7-8-18/h4-6,9-12,14-16,18H,1,7-8,13H2,2-3H3,(H,33,36)(H2,30,31,32)/b6-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259402 (US10457647, Example 1 | US11180460, Example 1 | US...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC1CN(C1)C(=O)C=C Show InChI InChI=1S/C27H25F2N5O3/c1-3-23(35)34-11-18(12-34)37-25-24(31-13-32-26(25)30)20-9-17(28)10-22(14(20)2)33-27(36)19-7-6-16(8-21(19)29)15-4-5-15/h3,6-10,13,15,18H,1,4-5,11-12H2,2H3,(H,33,36)(H2,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259434 (US10457647, Example 33 | US11180460, Example 33 | ...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCN1C(=O)C=C |r| Show InChI InChI=1S/C28H27F2N5O3/c1-3-24(36)35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259415 (US10457647, Example 14 | US11180460, Example 14 | ...) Show SMILES CCN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C28H29F2N5O3/c1-4-24(36)35(5-2)10-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)3)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h4,8-9,12-15,17H,1,5-7,10-11H2,2-3H3,(H,34,37)(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259411 (US10457647, Example 10 | US11180460, Example 10 | ...) Show SMILES CC#CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C Show InChI InChI=1S/C28H27F2N5O3/c1-4-5-24(36)35(3)10-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)2)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h8-9,12-15,17H,6-7,10-11H2,1-3H3,(H,34,37)(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM194087 (US20230364079, Example Tirabrutinib | US9199997, 9...) Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r| Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM164638 (BDBM166759 | US10604504, Example 223 | US11623921,...) Show SMILES CC#CC(=O)N[C@H]1CCCN(C1)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259409 (US10457647, Example 8 | US11180460, Example 8 | US...) Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C#C Show InChI InChI=1S/C27H25F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h1,7-8,11-14,16H,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259437 (US10457647, Example 36 | US11180460, Example 36 | ...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@H]1CCN1C(=O)C=C |r| Show InChI InChI=1S/C28H27F2N5O3/c1-3-24(36)35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)/t19-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259414 (US10457647, Example 13 | US11180460, Example 13 | ...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OCCNC(=O)C=C Show InChI InChI=1S/C26H25F2N5O3/c1-3-22(34)30-8-9-36-24-23(31-13-32-25(24)29)19-11-17(27)12-21(14(19)2)33-26(35)18-7-6-16(10-20(18)28)15-4-5-15/h3,6-7,10-13,15H,1,4-5,8-9H2,2H3,(H,30,34)(H,33,35)(H2,29,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259423 (US10457647, Example 22 | US11180460, Example 22 | ...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C |r| Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514635 (CHEMBL4559123) Show SMILES CN(C\C=C\c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C28H28FN5O2/c1-4-25(35)34(3)13-5-6-22-26(31-16-32-27(22)30)23-14-21(29)15-24(17(23)2)33-28(36)20-11-9-19(10-12-20)18-7-8-18/h4-6,9-12,14-16,18H,1,7-8,13H2,2-3H3,(H,33,36)(H2,30,31,32)/b6-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514640 (CHEMBL4441128) Show SMILES CN(C)C\C=C\C(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C Show InChI InChI=1S/C30H34F2N6O3/c1-18-23(15-21(31)16-25(18)36-30(40)22-10-9-20(14-24(22)32)19-7-8-19)27-28(29(33)35-17-34-27)41-13-12-38(4)26(39)6-5-11-37(2)3/h5-6,9-10,14-17,19H,7-8,11-13H2,1-4H3,(H,36,40)(H2,33,34,35)/b6-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514645 (CHEMBL4546324) Show SMILES CN(C\C=C\c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C28H27F2N5O2/c1-4-25(36)35(3)11-5-6-21-26(32-15-33-27(21)31)22-13-19(29)14-24(16(22)2)34-28(37)20-10-9-18(12-23(20)30)17-7-8-17/h4-6,9-10,12-15,17H,1,7-8,11H2,2-3H3,(H,34,37)(H2,31,32,33)/b6-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259406 (US10457647, Example 5 | US11180460, Example 5 | US...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC1CCN(CC1)C(=O)C=C Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-8-20(9-11-36)39-27-26(33-15-34-28(27)32)22-13-19(30)14-24(16(22)2)35-29(38)21-7-6-18(12-23(21)31)17-4-5-17/h3,6-7,12-15,17,20H,1,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514646 (CHEMBL4566818) Show SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)-c1cc2c(ncnc2[nH]1)-c1cccc(NC(=O)c2ccc(cc2)C(C)(C)C)c1C Show InChI InChI=1S/C36H38N6O2/c1-23-28(7-6-8-30(23)40-34(43)25-13-15-27(16-14-25)36(2,3)4)32-29-21-31(39-33(29)38-22-37-32)24-9-11-26(12-10-24)35(44)42-19-17-41(5)18-20-42/h6-16,21-22H,17-20H2,1-5H3,(H,40,43)(H,37,38,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514634 (CHEMBL4450082) Show SMILES CN(CC\C=C\c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C29H30FN5O2/c1-4-26(36)35(3)14-6-5-7-23-27(32-17-33-28(23)31)24-15-22(30)16-25(18(24)2)34-29(37)21-12-10-20(11-13-21)19-8-9-19/h4-5,7,10-13,15-17,19H,1,6,8-9,14H2,2-3H3,(H,34,37)(H2,31,32,33)/b7-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50357312 (IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...) Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259422 (US10457647, Example 21 | US11180460, Example 21 | ...) Show SMILES CN(CCCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C28H29F2N5O3/c1-4-24(36)35(3)10-5-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)2)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h4,8-9,12-15,17H,1,5-7,10-11H2,2-3H3,(H,34,37)(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514644 (CHEMBL4463650) Show SMILES Cc1c(NC(=O)c2ccc(cc2)C2CC2)cc(F)cc1-c1ncnc(N)c1OC1CN(C1)C(=O)C=C Show InChI InChI=1S/C27H26FN5O3/c1-3-23(34)33-12-20(13-33)36-25-24(30-14-31-26(25)29)21-10-19(28)11-22(15(21)2)32-27(35)18-8-6-17(7-9-18)16-4-5-16/h3,6-11,14,16,20H,1,4-5,12-13H2,2H3,(H,32,35)(H2,29,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259414 (US10457647, Example 13 | US11180460, Example 13 | ...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OCCNC(=O)C=C Show InChI InChI=1S/C26H25F2N5O3/c1-3-22(34)30-8-9-36-24-23(31-13-32-25(24)29)19-11-17(27)12-21(14(19)2)33-26(35)18-7-6-16(10-20(18)28)15-4-5-15/h3,6-7,10-13,15H,1,4-5,8-9H2,2H3,(H,30,34)(H,33,35)(H2,29,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM164638 (BDBM166759 | US10604504, Example 223 | US11623921,...) Show SMILES CC#CC(=O)N[C@H]1CCCN(C1)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by a...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259407 (US10457647, Example 6 | US11180460, Example 6 | US...) Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by a...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50175583 (ACP-196 | Acalabrutinib | US10239883, Example 6 | ...) Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259402 (US10457647, Example 1 | US11180460, Example 1 | US...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC1CN(C1)C(=O)C=C Show InChI InChI=1S/C27H25F2N5O3/c1-3-23(35)34-11-18(12-34)37-25-24(31-13-32-26(25)30)20-9-17(28)10-22(14(20)2)33-27(36)19-7-6-16(8-21(19)29)15-4-5-15/h3,6-10,13,15,18H,1,4-5,11-12H2,2H3,(H,33,36)(H2,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514643 (CHEMBL4513614) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C(C)(C)O)cc(F)cc1-c1ncnc(N)c1OC1CN(C1)C(=O)C=C Show InChI InChI=1S/C27H27F2N5O4/c1-5-22(35)34-11-17(12-34)38-24-23(31-13-32-25(24)30)19-9-16(28)10-21(14(19)2)33-26(36)18-7-6-15(8-20(18)29)27(3,4)37/h5-10,13,17,37H,1,11-12H2,2-4H3,(H,33,36)(H2,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50175583 (ACP-196 | Acalabrutinib | US10239883, Example 6 | ...) Show SMILES [H][C@]1(CCCN1C(=O)C#CC)c1nc(-c2ccc(cc2)C(=O)Nc2ccccn2)c2c(N)nccn12 |r| Show InChI InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514637 (CHEMBL4463185) Show SMILES Cc1c(NC(=O)c2ccc(c(F)c2F)C(C)(C)O)cc(F)cc1-c1ncnc(N)c1OC1CN(C1)C(=O)C=C Show InChI InChI=1S/C27H26F3N5O4/c1-5-20(36)35-10-15(11-35)39-24-23(32-12-33-25(24)31)17-8-14(28)9-19(13(17)2)34-26(37)16-6-7-18(27(3,4)38)22(30)21(16)29/h5-9,12,15,38H,1,10-11H2,2-4H3,(H,34,37)(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM194087 (US20230364079, Example Tirabrutinib | US9199997, 9...) Show SMILES CC#CC(=O)N1CC[C@H](C1)n1c2ncnc(N)c2n(-c2ccc(Oc3ccccc3)cc2)c1=O |r| Show InChI InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259415 (US10457647, Example 14 | US11180460, Example 14 | ...) Show SMILES CCN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C28H29F2N5O3/c1-4-24(36)35(5-2)10-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)3)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h4,8-9,12-15,17H,1,5-7,10-11H2,2-3H3,(H,34,37)(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by a...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259411 (US10457647, Example 10 | US11180460, Example 10 | ...) Show SMILES CC#CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C Show InChI InChI=1S/C28H27F2N5O3/c1-4-5-24(36)35(3)10-11-38-26-25(32-15-33-27(26)31)21-13-19(29)14-23(16(21)2)34-28(37)20-9-8-18(12-22(20)30)17-6-7-17/h8-9,12-15,17H,6-7,10-11H2,1-3H3,(H,34,37)(H2,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HT...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM164638 (BDBM166759 | US10604504, Example 223 | US11623921,...) Show SMILES CC#CC(=O)N[C@H]1CCCN(C1)c1c(F)cc(C(N)=O)c2[nH]c(C)c(C)c12 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in human basophils assessed as reduction in anti-IgE mouse IgG1 antibody Le2-stimulated CD63 expression on basophil preincubated fo...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM50514645 (CHEMBL4546324) Show SMILES CN(C\C=C\c1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C=C Show InChI InChI=1S/C28H27F2N5O2/c1-4-25(36)35(3)11-5-6-21-26(32-15-33-27(21)31)22-13-19(29)14-24(16(22)2)34-28(37)20-10-9-18(12-23(20)30)17-7-8-17/h4-6,9-10,12-15,17H,1,7-8,11H2,2-3H3,(H,34,37)(H2,31,32,33)/b6-5+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by a...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM259423 (US10457647, Example 22 | US11180460, Example 22 | ...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCCN1C(=O)C=C |r| Show InChI InChI=1S/C29H29F2N5O3/c1-3-25(37)36-10-4-5-20(36)14-39-27-26(33-15-34-28(27)32)22-12-19(30)13-24(16(22)2)35-29(38)21-9-8-18(11-23(21)31)17-6-7-17/h3,8-9,11-13,15,17,20H,1,4-7,10,14H2,2H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of dofetilide binding to flag-tagged human ERG				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259409 (US10457647, Example 8 | US11180460, Example 8 | US...) Show SMILES CN(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(cc2F)C2CC2)c1C)C(=O)C#C Show InChI InChI=1S/C27H25F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h1,7-8,11-14,16H,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by a...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase BTK (Homo sapiens (Human))	BDBM259434 (US10457647, Example 33 | US11180460, Example 33 | ...) Show SMILES Cc1c(NC(=O)c2ccc(cc2F)C2CC2)cc(F)cc1-c1ncnc(N)c1OC[C@@H]1CCN1C(=O)C=C |r| Show InChI InChI=1S/C28H27F2N5O3/c1-3-24(36)35-9-8-19(35)13-38-26-25(32-14-33-27(26)31)21-11-18(29)12-23(15(21)2)34-28(37)20-7-6-17(10-22(20)30)16-4-5-16/h3,6-7,10-12,14,16,19H,1,4-5,8-9,13H2,2H3,(H,34,37)(H2,31,32,33)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by a...				J Med Chem 63: 5102-5118 (2020) Article DOI: 10.1021/acs.jmedchem.9b01916 BindingDB Entry DOI: 10.7270/Q2GB27FW
					More data for this Ligand-Target Pair

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